(9R,12S)-N-benzyl-4-methoxy-12-[(2-methoxyphenyl)methylamino]-10-methyl-11-oxo-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide

C35H38N4O4 — CID 134806511

IUPAC(9R,12S)-N-benzyl-4-methoxy-12-[(2-methoxyphenyl)methylamino]-10-methyl-11-oxo-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide
SMILESCOc1ccccc1CN[C@H]1Cc2ccc(cc2)Nc2cc(ccc2OC)C[C@H](C(=O)NCc2ccccc2)N(C)C1=O
InChIInChI=1S/C35H38N4O4/c1-39-31(34(40)37-22-25-9-5-4-6-10-25)21-26-15-18-33(43-3)29(20-26)38-28-16-13-24(14-17-28)19-30(35(39)41)36-23-27-11-7-8-12-32(27)42-2/h4-18,20,30-31,36,38H,19,21-23H2,1-3H3,(H,37,40)/t30-,31+/m0/s1
InChIKeyXOGNICCZRWOVKS-IOWSJCHKSA-N
MW578.71 g/mol
LogP4.85
Rot. Bonds8

About (9R,12S)-N-benzyl-4-methoxy-12-[(2-methoxyphenyl)methylamino]-10-methyl-11-oxo-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide

(9R,12S)-N-benzyl-4-methoxy-12-[(2-methoxyphenyl)methylamino]-10-methyl-11-oxo-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide (PubChem CID 134806511) has the molecular formula C35H38N4O4 and a molecular weight of 578.71 g/mol. Its IUPAC name is (9R,12S)-N-benzyl-4-methoxy-12-[(2-methoxyphenyl)methylamino]-10-methyl-11-oxo-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide.

Molecular Properties

Compound Name(9R,12S)-N-benzyl-4-methoxy-12-[(2-methoxyphenyl)methylamino]-10-methyl-11-oxo-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide
PubChem CID134806511
Molecular FormulaC35H38N4O4
Molecular Weight578.71 g/mol
Exact Mass578.29
IUPAC Name(9R,12S)-N-benzyl-4-methoxy-12-[(2-methoxyphenyl)methylamino]-10-methyl-11-oxo-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide
SMILESCOc1ccccc1CN[C@H]1Cc2ccc(cc2)Nc2cc(ccc2OC)C[C@H](C(=O)NCc2ccccc2)N(C)C1=O
InChIInChI=1S/C35H38N4O4/c1-39-31(34(40)37-22-25-9-5-4-6-10-25)21-26-15-18-33(43-3)29(20-26)38-28-16-13-24(14-17-28)19-30(35(39)41)36-23-27-11-7-8-12-32(27)42-2/h4-18,20,30-31,36,38H,19,21-23H2,1-3H3,(H,37,40)/t30-,31+/m0/s1
InChIKeyXOGNICCZRWOVKS-IOWSJCHKSA-N
XLogP4.85
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.71
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (9R,12S)-N-benzyl-4-methoxy-12-[(2-methoxyphenyl)methylamino]-10-methyl-11-oxo-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,12S)-N-benzyl-4-methoxy-12-[(2-methoxyphenyl)methylamino]-10-methyl-11-oxo-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide?
The IUPAC name of (9R,12S)-N-benzyl-4-methoxy-12-[(2-methoxyphenyl)methylamino]-10-methyl-11-oxo-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide (CID 134806511) is (9R,12S)-N-benzyl-4-methoxy-12-[(2-methoxyphenyl)methylamino]-10-methyl-11-oxo-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide.
What is the SMILES notation for (9R,12S)-N-benzyl-4-methoxy-12-[(2-methoxyphenyl)methylamino]-10-methyl-11-oxo-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide?
The canonical SMILES for (9R,12S)-N-benzyl-4-methoxy-12-[(2-methoxyphenyl)methylamino]-10-methyl-11-oxo-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide is COc1ccccc1CN[C@H]1Cc2ccc(cc2)Nc2cc(ccc2OC)C[C@H](C(=O)NCc2ccccc2)N(C)C1=O.
What is the InChIKey of (9R,12S)-N-benzyl-4-methoxy-12-[(2-methoxyphenyl)methylamino]-10-methyl-11-oxo-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide?
The InChIKey is XOGNICCZRWOVKS-IOWSJCHKSA-N. The full InChI is InChI=1S/C35H38N4O4/c1-39-31(34(40)37-22-25-9-5-4-6-10-25)21-26-15-18-33(43-3)29(20-26)38-28-16-13-24(14-17-28)19-30(35(39)41)36-23-27-11-7-8-12-32(27)42-2/h4-18,20,30-31,36,38H,19,21-23H2,1-3H3,(H,37,40)/t30-,31+/m0/s1.
What are the key properties of (9R,12S)-N-benzyl-4-methoxy-12-[(2-methoxyphenyl)methylamino]-10-methyl-11-oxo-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide?
(9R,12S)-N-benzyl-4-methoxy-12-[(2-methoxyphenyl)methylamino]-10-methyl-11-oxo-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide has a molecular weight of 578.71 g/mol, XLogP of 4.85, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,12S)-N-benzyl-4-methoxy-12-[(2-methoxyphenyl)methylamino]-10-methyl-11-oxo-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide is sourced from PubChem (CID 134806511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).